methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate

C25H26N4O4S — CID 46326389

IUPACmethyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1N1CCCC1
InChIInChI=1S/C25H26N4O4S/c1-16-6-5-7-17(14-16)23(30)26-18-8-9-21(29-11-3-4-12-29)20(15-18)28-25(32)27-19-10-13-34-22(19)24(31)33-2/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,26,30)(H2,27,28,32)
InChIKeyVWVLQHUXMYDBFS-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.34
Rot. Bonds6

About methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate

methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 46326389) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate
PubChem CID46326389
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Namemethyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1N1CCCC1
InChIInChI=1S/C25H26N4O4S/c1-16-6-5-7-17(14-16)23(30)26-18-8-9-21(29-11-3-4-12-29)20(15-18)28-25(32)27-19-10-13-34-22(19)24(31)33-2/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,26,30)(H2,27,28,32)
InChIKeyVWVLQHUXMYDBFS-UHFFFAOYSA-N
XLogP5.34
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326380
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326353
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
N-[3-[(2-ethoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326508
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
N-(3-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[3-(cyclopentylcarbamoylamino)-4-morpholin-4-ylphenyl]-3-methylbenzamide
CID 46326563
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate (CID 46326389) is methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1N1CCCC1.
What is the InChIKey of methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is VWVLQHUXMYDBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-6-5-7-17(14-16)23(30)26-18-8-9-21(29-11-3-4-12-29)20(15-18)28-25(32)27-19-10-13-34-22(19)24(31)33-2/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,26,30)(H2,27,28,32).
What are the key properties of methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate?
methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 46326389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).